2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide

C61H78N14O7S — CID 159090600

About 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide

2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 159090600) has the molecular formula C61H78N14O7S and a molecular weight of 1151.45 g/mol. Its IUPAC name is 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 159090600
• Molecular Formula: C61H78N14O7S
• Molecular Weight: 1151.45 g/mol
• Exact Mass: 1150.59
• IUPAC Name: 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: [H]/N=C(\N)CCCCNCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(C)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCC)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)Cc1cccnc1
• InChI: InChI=1S/C61H78N14O7S/c1-3-27-71(41-60(81)72(38-55(76)66-26-31-83)28-21-45-33-67-51-17-7-4-14-48(45)51)59(80)42-74(30-23-47-35-69-53-19-9-6-16-50(47)53)58(79)39-70(2)57(78)40-73(29-22-46-34-68-52-18-8-5-15-49(46)52)61(82)43-75(37-44-13-12-25-64-32-44)56(77)36-65-24-11-10-20-54(62)63/h4-9,12-19,25,32-35,65,67-69,83H,3,10-11,20-24,26-31,36-43H2,1-2H3,(H3,62,63)(H,66,76)
• InChIKey: KCAAEIPAVNCXBD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 273.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.45
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide (CID 159090600) is 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide is [H]/N=C(\N)CCCCNCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(C)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCC)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)Cc1cccnc1.

What is the InChIKey of 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is KCAAEIPAVNCXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H78N14O7S/c1-3-27-71(41-60(81)72(38-55(76)66-26-31-83)28-21-45-33-67-51-17-7-4-14-48(45)51)59(80)42-74(30-23-47-35-69-53-19-9-6-16-50(47)53)58(79)39-70(2)57(78)40-73(29-22-46-34-68-52-18-8-5-15-49(46)52)61(82)43-75(37-44-13-12-25-64-32-44)56(77)36-65-24-11-10-20-54(62)63/h4-9,12-19,25,32-35,65,67-69,83H,3,10-11,20-24,26-31,36-43H2,1-2H3,(H3,62,63)(H,66,76).

What are the key properties of 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide?

2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 1151.45 g/mol, XLogP of 4.51, 34 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-5-iminopentyl)amino]-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 159090600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).